| Autor: |
Mehboob, Muhammad Yasir, Hussain, Fakhar, Hussain, Riaz, Ali, Shaukat, Irshad, Zobia, Adnan, Muhammad, Ayub, Khurshid |
| Předmět: |
|
| Zdroj: |
Journal of Computational Biophysics & Chemistry; Jun2021, Vol. 20 Issue 4, p359-375, 17p |
| Abstrakt: |
Hydrogen is considered as one of the attractive environmentally friendly materials with zero carbon emission. Hydrogen storage is still challenging for its use in various energy applications. That's why hydrogen gained more and more attention to become a major fuel of today's energy consumption. Therefore, nowadays, hydrogen storage materials are under extensive research. Herein, efforts are being devoted to design efficient systems which could be used for future hydrogen storage purposes. To this end, we have employed density functional theory (DFT) to optimize the geometries of the designed inorganic Al 1 2 N 1 2 nanoclusters with transition metals (Fe, Co, Ni, Cu and Zn). Various positions of metal encapsulated Al 1 2 N 1 2 are examined for efficient hydrogen adsorption. After adsorption of H2 on late transition metals encapsulated Al 1 2 N 1 2 nanocluster, different geometric parameters like frontier molecular orbitals, adsorption energies and nature bonding orbitals have been performed for exploring the potential of metal encapsulated for hydrogen adsorption. Moreover, molecular electrostatic potential (MEP) analysis was also performed in order to explore the different charge separation upon H2 adsorption on metals encapsulated Al 1 2 N 1 2 nanoclusters. Also, global indices of reactivity like ionization potential, electron affinity, electrophilic index, chemical softness and chemical hardness were also examined by using DFT. The adsorption energy results suggested encapsulation of late transition metals in Al 1 2 N 1 2 nanocage efficiently enhancing the adsorption capability of Al 1 2 N 1 2 for hydrogen adsorption. Results of all analysis suggested that our designed systems are efficient candidates for hydrogen adsorption. Thus, we recommended a novel kind of systems for hydrogen storage materials. Hydrogen storage is still challenging for its applications in various fields. We have employed DFT to optimize the geometries of the designed inorganic Al12N12 nanoclusters with transition metal for efficient H2 adsorption. Finally, we recommended a novel kind of systems for hydrogen storage materials. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
